Type: Ionized
Formula: C9H15N2O5-
SMILES: |
O=C(NC(CC(=O)[O-])C(=O)[O-])C([NH3+])C(C)C |
InChI: |
InChI=1/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/t5-,7-/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 231.228 g/mol | logS: -0.55533 | SlogP: -4.3724 | Reactive groups: 0 |
| | | |
Topological Properties | | | |
Globularity: 0.102462 | Sterimol/B1: 2.35773 | Sterimol/B2: 3.26207 | Sterimol/B3: 3.62197 |
Sterimol/B4: 6.05376 | Sterimol/L: 12.322 | | | |
| | | |
Surface and Volume Properties | | | |
Accessible surface: 422.1 | Positive charged surface: 242.478 | Negative charged surface: 179.622 | Volume: 206.875 |
Hydrophobic surface: 161.41 | Hydrophilic surface: 260.69 | | |
| | | |
Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 |
Chiral centers: 2 | | | |
| | | |
Drug- and Lead-like Properties | | | |
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | |
|
search links for this molecule: |
|
|
|
|
Parent related molecule:
|